FMO DATABASE

FMODB ID: M3M6Z

Calculation Name: 4BG5-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BG5

Chain ID: A

ChEMBL ID:

UniProt ID: O50954

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	205
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2405697.75977
FMO2-HF: Nuclear repulsion	2323213.682975
FMO2-HF: Total energy	-82484.076795
FMO2-MP2: Total energy	-82725.086612

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:20:ACE )

Summations of interaction energy for fragment #1(A:20:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.058	-4.781	1.015	-1.539	-1.753	-0.002

Interaction energy analysis for fragmet #1(A:20:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.039

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	22	ASP	-1	-0.823	-0.914	3.865	-0.590	1.117	-0.006	-0.835	-0.866	-0.003
4	A	23	LYS	1	0.923	0.971	2.458	-6.687	-6.264	1.011	-0.633	-0.801	0.001
5	A	24	LEU	0	0.075	0.029	5.231	0.137	0.137	0.000	0.000	0.000	0.000
6	A	25	PHE	0	0.008	0.004	7.223	0.178	0.178	0.000	0.000	0.000	0.000
7	A	26	GLU	-1	-0.902	-0.950	8.961	0.143	0.143	0.000	0.000	0.000	0.000
8	A	27	ILE	0	-0.007	-0.008	7.580	0.047	0.047	0.000	0.000	0.000	0.000
9	A	28	LEU	0	0.003	0.013	11.199	0.056	0.056	0.000	0.000	0.000	0.000
10	A	29	ALA	0	-0.027	-0.018	13.267	0.051	0.051	0.000	0.000	0.000	0.000
11	A	30	ARG	1	0.858	0.937	11.479	0.060	0.060	0.000	0.000	0.000	0.000
12	A	31	GLU	-1	-0.855	-0.958	15.002	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	32	MET	0	0.024	0.015	16.825	0.008	0.008	0.000	0.000	0.000	0.000
14	A	33	THR	0	-0.085	-0.024	18.747	0.016	0.016	0.000	0.000	0.000	0.000
15	A	34	ILE	0	0.004	-0.005	18.488	0.014	0.014	0.000	0.000	0.000	0.000
16	A	35	ILE	0	0.055	0.024	20.520	0.008	0.008	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.937	0.969	23.122	0.092	0.092	0.000	0.000	0.000	0.000
18	A	37	LYS	1	0.926	0.960	23.465	0.040	0.040	0.000	0.000	0.000	0.000
19	A	38	GLU	-1	-0.879	-0.951	24.562	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	39	LYS	1	0.837	0.922	25.599	0.106	0.106	0.000	0.000	0.000	0.000
21	A	40	LEU	0	-0.026	-0.005	29.168	0.002	0.002	0.000	0.000	0.000	0.000
22	A	41	GLN	0	-0.008	0.016	31.205	0.002	0.002	0.000	0.000	0.000	0.000
23	A	42	THR	0	-0.001	0.003	33.140	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	43	GLU	-1	-0.788	-0.831	36.505	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	44	ILE	0	0.009	0.013	37.631	0.001	0.001	0.000	0.000	0.000	0.000
26	A	45	PRO	0	0.059	0.020	40.943	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	46	SER	0	-0.040	-0.044	43.385	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	47	GLN	0	0.060	0.014	39.626	0.001	0.001	0.000	0.000	0.000	0.000
29	A	48	PHE	0	0.010	-0.004	36.586	0.000	0.000	0.000	0.000	0.000	0.000
30	A	49	GLY	0	0.026	0.022	40.098	0.002	0.002	0.000	0.000	0.000	0.000
31	A	50	LEU	0	0.035	0.021	36.714	0.001	0.001	0.000	0.000	0.000	0.000
32	A	51	LYS	1	0.940	0.989	41.180	0.022	0.022	0.000	0.000	0.000	0.000
33	A	52	ASN	0	-0.031	-0.026	43.183	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	53	SER	0	-0.026	-0.052	42.479	0.001	0.001	0.000	0.000	0.000	0.000
35	A	54	MET	0	0.013	0.019	35.782	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	55	PHE	0	-0.025	-0.035	35.692	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	56	GLU	-1	-0.928	-0.959	40.648	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	57	LEU	0	-0.025	0.001	40.761	0.000	0.000	0.000	0.000	0.000	0.000
39	A	58	LEU	0	-0.045	-0.027	36.468	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	59	ASN	0	-0.014	-0.021	40.231	0.000	0.000	0.000	0.000	0.000	0.000
41	A	60	VAL	0	-0.004	0.023	36.137	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	61	TYR	0	0.017	0.000	37.800	0.002	0.002	0.000	0.000	0.000	0.000
43	A	62	LYS	1	0.941	0.958	35.398	0.068	0.068	0.000	0.000	0.000	0.000
44	A	63	NME	0	0.023	0.037	38.083	0.000	0.000	0.000	0.000	0.000	0.000
45	A	70	ACE	0	0.021	-0.001	46.023	0.001	0.001	0.000	0.000	0.000	0.000
46	A	71	LEU	0	-0.028	-0.022	41.844	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	72	GLN	0	0.011	-0.016	42.039	0.000	0.000	0.000	0.000	0.000	0.000
48	A	73	GLU	-1	-0.934	-0.937	42.349	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	74	LYS	1	0.934	0.973	42.444	0.028	0.028	0.000	0.000	0.000	0.000
50	A	75	MET	0	-0.050	-0.011	35.455	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	76	ASN	0	0.023	-0.007	39.474	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	77	SER	0	-0.019	0.007	42.043	0.000	0.000	0.000	0.000	0.000	0.000
53	A	78	SER	0	0.041	-0.007	41.701	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	79	LEU	0	0.029	0.042	39.647	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	80	ALA	0	0.054	0.011	36.985	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	81	GLU	-1	-0.874	-0.950	34.996	-0.062	-0.062	0.000	0.000	0.000	0.000
57	A	82	SER	0	-0.047	-0.018	34.668	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	83	GLN	0	0.006	0.008	35.515	0.001	0.001	0.000	0.000	0.000	0.000
59	A	84	LYS	1	0.896	0.949	29.242	0.083	0.083	0.000	0.000	0.000	0.000
60	A	85	MET	0	0.008	-0.005	31.412	0.000	0.000	0.000	0.000	0.000	0.000
61	A	86	ARG	1	0.821	0.905	32.741	0.040	0.040	0.000	0.000	0.000	0.000
62	A	87	ARG	1	0.821	0.895	26.116	0.079	0.079	0.000	0.000	0.000	0.000
63	A	88	GLN	0	-0.016	0.004	27.026	0.007	0.007	0.000	0.000	0.000	0.000
64	A	89	PHE	0	0.063	0.030	28.037	0.000	0.000	0.000	0.000	0.000	0.000
65	A	90	TYR	0	-0.013	-0.020	29.976	0.004	0.004	0.000	0.000	0.000	0.000
66	A	91	SER	0	-0.033	-0.038	25.736	0.002	0.002	0.000	0.000	0.000	0.000
67	A	92	SER	0	-0.025	-0.011	25.403	0.001	0.001	0.000	0.000	0.000	0.000
68	A	93	LEU	0	-0.007	-0.016	25.663	0.004	0.004	0.000	0.000	0.000	0.000
69	A	94	SER	0	-0.026	-0.017	24.367	0.003	0.003	0.000	0.000	0.000	0.000
70	A	95	TYR	0	-0.071	-0.049	26.395	0.004	0.004	0.000	0.000	0.000	0.000
71	A	96	ASN	0	-0.007	-0.007	29.533	0.002	0.002	0.000	0.000	0.000	0.000
72	A	97	THR	0	0.019	-0.011	31.154	0.000	0.000	0.000	0.000	0.000	0.000
73	A	98	THR	0	-0.047	-0.018	34.715	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	99	ASP	-1	-0.720	-0.828	30.839	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	100	ILE	0	-0.042	-0.012	31.775	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	101	PHE	0	-0.024	-0.020	35.208	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	102	ASN	0	-0.021	-0.029	36.803	0.001	0.001	0.000	0.000	0.000	0.000
78	A	103	LEU	0	0.064	0.035	33.542	0.001	0.001	0.000	0.000	0.000	0.000
79	A	104	ALA	0	-0.036	-0.005	37.366	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	105	GLU	-1	-0.952	-0.967	40.051	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	106	ILE	0	0.029	0.019	38.282	0.000	0.000	0.000	0.000	0.000	0.000
82	A	107	VAL	0	0.021	-0.008	38.211	0.000	0.000	0.000	0.000	0.000	0.000
83	A	108	ASN	0	0.048	0.060	41.189	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	109	LYS	1	0.832	0.927	44.413	0.003	0.003	0.000	0.000	0.000	0.000
85	A	110	LEU	0	0.050	0.006	40.578	0.000	0.000	0.000	0.000	0.000	0.000
86	A	111	TYR	0	-0.025	-0.010	44.574	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	112	LYS	1	0.902	0.964	45.933	0.006	0.006	0.000	0.000	0.000	0.000
88	A	113	ASP	-1	-0.855	-0.928	47.773	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	114	PRO	0	0.019	-0.012	47.120	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	115	LYS	1	0.898	0.966	46.591	0.008	0.008	0.000	0.000	0.000	0.000
91	A	116	ALA	0	0.058	0.047	43.768	0.000	0.000	0.000	0.000	0.000	0.000
92	A	117	HIS	0	-0.029	-0.024	42.928	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	118	ASP	-1	-0.898	-0.964	39.506	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	119	THR	0	-0.015	-0.057	38.272	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	120	ILE	0	0.005	0.014	37.410	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	121	LYS	1	0.934	0.971	37.179	0.025	0.025	0.000	0.000	0.000	0.000
97	A	122	LYS	1	0.867	0.955	33.761	0.021	0.021	0.000	0.000	0.000	0.000
98	A	123	ILE	0	0.063	0.031	32.598	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	124	SER	0	-0.039	-0.021	32.696	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	125	GLY	0	0.024	-0.003	30.259	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	126	GLY	0	0.076	0.037	27.555	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	127	ILE	0	-0.043	-0.017	27.072	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	128	ARG	1	0.906	0.956	27.290	0.050	0.050	0.000	0.000	0.000	0.000
104	A	129	ILE	0	0.065	0.031	22.607	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	130	GLN	0	0.013	0.012	23.011	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	131	GLN	0	-0.056	-0.034	22.919	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	132	GLY	0	0.083	0.030	22.261	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	133	PHE	0	0.033	0.013	16.241	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.863	-0.948	18.772	-0.123	-0.123	0.000	0.000	0.000	0.000
110	A	135	VAL	0	0.021	0.020	20.542	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	136	ALA	0	0.024	0.018	16.132	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	137	LEU	0	-0.044	-0.033	15.322	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	138	GLU	-1	-1.007	-0.984	16.776	-0.194	-0.194	0.000	0.000	0.000	0.000
114	A	139	ASP	-1	-0.856	-0.950	17.739	-0.263	-0.263	0.000	0.000	0.000	0.000
115	A	140	LEU	0	-0.067	-0.020	10.575	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	141	ALA	0	-0.023	-0.029	14.126	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	142	ILE	0	-0.020	0.002	15.802	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	143	ASN	0	-0.028	-0.019	14.988	0.013	0.013	0.000	0.000	0.000	0.000
119	A	144	MET	0	-0.049	-0.008	9.663	-0.149	-0.149	0.000	0.000	0.000	0.000
120	A	145	ASP	-1	-0.871	-0.951	11.921	-0.533	-0.533	0.000	0.000	0.000	0.000
121	A	146	LYS	1	0.958	0.975	14.091	0.300	0.300	0.000	0.000	0.000	0.000
122	A	147	LEU	0	-0.033	-0.015	8.820	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	148	LYS	1	0.896	0.944	8.849	0.367	0.367	0.000	0.000	0.000	0.000
124	A	149	ALA	0	-0.015	0.012	10.456	0.022	0.022	0.000	0.000	0.000	0.000
125	A	150	ASN	0	-0.029	-0.019	10.366	-0.114	-0.114	0.000	0.000	0.000	0.000
126	A	151	ASP	-1	-0.952	-0.973	11.449	-0.263	-0.263	0.000	0.000	0.000	0.000
127	A	152	PHE	0	0.004	0.014	9.087	0.062	0.062	0.000	0.000	0.000	0.000
128	A	153	ASN	0	-0.014	-0.018	10.070	-0.072	-0.072	0.000	0.000	0.000	0.000
129	A	154	LYS	1	1.058	1.012	6.849	0.196	0.196	0.000	0.000	0.000	0.000
130	A	155	ASN	0	-0.048	-0.019	6.940	-0.092	-0.092	0.000	0.000	0.000	0.000
131	A	156	THR	0	0.021	0.019	9.155	0.080	0.080	0.000	0.000	0.000	0.000
132	A	157	LEU	0	0.008	0.008	3.680	-0.131	0.016	0.010	-0.071	-0.086	0.000
133	A	158	GLU	-1	-0.975	-0.982	5.562	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	159	GLU	-1	-0.899	-0.954	6.656	-0.136	-0.136	0.000	0.000	0.000	0.000
135	A	160	ILE	0	0.040	0.010	9.136	0.055	0.055	0.000	0.000	0.000	0.000
136	A	161	TYR	0	-0.041	-0.019	5.522	0.173	0.173	0.000	0.000	0.000	0.000
137	A	162	ASN	0	0.016	-0.006	7.841	0.239	0.239	0.000	0.000	0.000	0.000
138	A	163	LEU	0	0.023	0.030	9.993	0.065	0.065	0.000	0.000	0.000	0.000
139	A	164	ILE	0	-0.004	-0.003	9.915	0.053	0.053	0.000	0.000	0.000	0.000
140	A	165	VAL	0	0.017	0.011	8.934	0.064	0.064	0.000	0.000	0.000	0.000
141	A	166	ASP	-1	-0.827	-0.869	11.663	0.011	0.011	0.000	0.000	0.000	0.000
142	A	167	LEU	0	-0.035	-0.008	14.799	0.022	0.022	0.000	0.000	0.000	0.000
143	A	168	THR	0	-0.138	-0.126	12.808	0.035	0.035	0.000	0.000	0.000	0.000
144	A	169	LEU	0	-0.038	-0.030	14.367	0.026	0.026	0.000	0.000	0.000	0.000
145	A	170	ILE	0	0.015	0.011	16.992	0.011	0.011	0.000	0.000	0.000	0.000
146	A	171	LYS	1	0.872	0.956	19.318	0.063	0.063	0.000	0.000	0.000	0.000
147	A	172	LYS	1	0.934	0.963	16.858	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	173	GLU	-1	-0.889	-0.943	21.062	0.026	0.026	0.000	0.000	0.000	0.000
149	A	174	TRP	0	-0.012	0.007	23.032	0.002	0.002	0.000	0.000	0.000	0.000
150	A	175	LEU	0	-0.007	0.014	24.235	0.001	0.001	0.000	0.000	0.000	0.000
151	A	176	SER	0	0.018	0.018	24.846	0.002	0.002	0.000	0.000	0.000	0.000
152	A	177	THR	0	-0.018	0.005	26.547	0.002	0.002	0.000	0.000	0.000	0.000
153	A	178	ILE	0	-0.034	-0.020	28.924	0.000	0.000	0.000	0.000	0.000	0.000
154	A	179	GLU	-1	-0.891	-0.939	28.457	0.013	0.013	0.000	0.000	0.000	0.000
155	A	180	THR	0	-0.064	-0.064	29.833	0.003	0.003	0.000	0.000	0.000	0.000
156	A	181	LEU	0	-0.024	-0.011	32.450	0.000	0.000	0.000	0.000	0.000	0.000
157	A	182	ILE	0	-0.016	-0.021	33.733	0.001	0.001	0.000	0.000	0.000	0.000
158	A	183	LYS	1	0.948	0.998	35.450	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	184	SER	0	-0.123	-0.118	36.945	0.000	0.000	0.000	0.000	0.000	0.000
160	A	185	SER	0	0.014	-0.006	38.451	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	186	ASN	0	-0.033	-0.019	40.619	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	187	ALA	0	-0.025	0.002	41.263	0.001	0.001	0.000	0.000	0.000	0.000
163	A	188	THR	0	0.019	-0.001	43.111	0.001	0.001	0.000	0.000	0.000	0.000
164	A	189	LEU	0	0.038	0.005	46.800	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	190	GLU	-1	-0.812	-0.924	49.438	0.002	0.002	0.000	0.000	0.000	0.000
166	A	191	LEU	0	-0.011	0.004	42.632	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	192	GLN	0	-0.021	0.008	45.259	0.000	0.000	0.000	0.000	0.000	0.000
168	A	193	TYR	0	-0.076	-0.036	46.847	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	194	ASN	0	-0.027	-0.013	49.896	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	195	THR	0	-0.013	-0.011	46.348	0.001	0.001	0.000	0.000	0.000	0.000
171	A	196	GLU	-1	-0.932	-0.949	46.684	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	197	LYS	1	0.976	0.983	46.597	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	198	LEU	0	-0.017	-0.002	41.705	0.001	0.001	0.000	0.000	0.000	0.000
174	A	199	ASN	0	0.059	0.038	42.276	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	200	ASP	-1	-0.865	-0.914	41.723	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	201	HIS	0	0.023	0.061	39.219	0.001	0.001	0.000	0.000	0.000	0.000
177	A	202	ILE	0	0.024	0.069	36.681	0.001	0.001	0.000	0.000	0.000	0.000
178	A	203	GLU	-1	-0.930	-0.983	37.176	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	204	GLN	0	-0.029	-0.023	37.691	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	205	THR	0	-0.102	-0.097	35.357	0.002	0.002	0.000	0.000	0.000	0.000
181	A	206	TYR	0	0.002	-0.020	32.105	0.002	0.002	0.000	0.000	0.000	0.000
182	A	207	LYS	1	0.883	0.956	32.497	0.010	0.010	0.000	0.000	0.000	0.000
183	A	208	ASP	-1	-0.831	-0.916	32.428	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	209	THR	0	0.010	-0.007	27.937	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	210	MET	0	-0.029	-0.004	28.136	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	211	ILE	0	-0.012	-0.007	29.375	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	212	SER	0	-0.021	-0.006	26.852	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	213	LEU	0	0.010	0.008	23.172	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	214	CYS	0	-0.038	-0.023	24.417	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	215	LEU	0	0.027	0.011	25.915	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	216	LYS	1	0.983	0.999	19.539	0.000	0.000	0.000	0.000	0.000	0.000
192	A	217	SER	0	0.035	0.026	21.002	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	218	GLU	-1	-1.059	-1.018	21.718	-0.084	-0.084	0.000	0.000	0.000	0.000
194	A	219	GLN	0	0.063	-0.013	21.610	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	220	THR	0	-0.022	0.009	16.431	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	221	LEU	0	-0.004	0.025	18.197	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	222	LEU	0	0.004	0.013	19.595	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	223	HIS	0	0.005	0.008	16.462	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	224	LEU	0	0.036	0.000	13.533	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	225	ASP	-1	-0.894	-0.936	16.726	-0.227	-0.227	0.000	0.000	0.000	0.000
201	A	226	THR	0	-0.056	-0.034	18.802	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	227	LEU	0	-0.001	-0.007	12.790	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	228	PHE	0	-0.066	-0.021	12.916	-0.053	-0.053	0.000	0.000	0.000	0.000
204	A	229	LYS	1	0.762	0.877	16.809	0.206	0.206	0.000	0.000	0.000	0.000
205	A	230	NME	0	-0.002	0.008	19.121	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:ACE )